By this author

Effect of Coulomb correlations on the electronic structure of bulk VSeO: a DFT+DMFT study

Issue number 3-4 from 28.06.2025

We present results of density functional theory (DFT) plus dynamical mean-field theory (DFT+DMFT) calculations of the electronic structure of bulk paramagnetic VSeO.We show that local Coulomb correlations in the partially filled V 3d shells induce renormalizations of the DFT spectral functions close to the Fermi energy preserving their shape. These transformations are not accompanied by a spectral weight transfer to Hubbard bands, indicating a moderately correlated metallic state of bulk paramagnetic VSeO. The V 3d states exhibit a quasiparticle mass enhancement ∼ 1.34 − 3.11 comparable to that in the isostructural compound V2Te2O. We demonstrate that orbital selectivity of correlation effects in VSeO is less pronounced compared to V2Te2O as can be traced from the weaker differentiation of and local spin correlation functions for different V 3d orbitals. The analysis of the temperature dependence of the self-energy allows us to speculate on possible deviations from the Fermi-liquid behavior of VSeO.

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